Output files

The nep executable produces several output files. The loss.out file is written in “append mode”, while all other files are continuously overwritten.

The contents of the energy_train.out, force_train.out, virial_train.out, stress_train.out, dipole_train.out, and polarizability_train.out files are updated every 1000 steps, while the contents of the other output files are updated every 100 steps.

With the exception of the nep.txt file, the output files contain only numbers (no text) in matrix form. All the files are plain text files.

File name	Brief description
loss.out	loss function, regularization terms, and RMSE data as a function of generation
nep.txt	NEP potential parameters
nep.restart	restart file
energy_train.out	target and predicted energies for training data set
energy_test.out	target and predicted energies for test data set
force_train.out	target and predicted forces for training data set
force_test.out	target and predicted forces for test data set
virial_train.out	target and predicted virials for training data set
virial_test.out	target and predicted virials for test data set
stress_train.out	target and predicted stress values for training data set
stress_test.out	target and predicted stress values for test data set
dipole_train.out	target and predicted dipole values for training data set
dipole_test.out	target and predicted dipole values for test data set
polarizability_train.out	target and predicted polarizability values for training data set
polarizability_test.out	target and predicted polarizability values for test data set

Contents

• loss.out
• nep.txt
• nep.restart
• energy_*.out
• force_*.out
• virial_*.out
• stress_*.out
• dipole_*.out
• polarizability_*.out